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BDBM653553

E3L032538
Internal ID: BDB032538
Activity data available Local docking-ready structure
Dock with Q16531 Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/BDB032538/BDB032538.sdf
Basic Properties
Compound ID
E3L032538
Internal ID
BDB032538
Molecular formula
C18H17N3O4
Molecular weight
339.351000
Exact mass
339.121906
XLogP
0.1952
TPSA
87.7400
HBA / HBD
5 / 2
Rotatable bonds
1
Heavy atoms / rings
25 / 5
Activity summary
IC50 unknown 1300.00000000 nM
2 activity record(s) imported
InChIKey
ZTGWIWZKPUQUGI-UHFFFAOYSA-N
SMILES
O=C1CCC(N2Cc3c(ccc4c3OC3(C=C4)CNC3)C2=O)C(=O)N1
Aliases
BDBM653553 (preferred) 3-(7'-oxo-7',9'-dihydro-8'H-spiro[azetidine-3,2'-pyrano[2,3-e]isoindol]-8'-yl)piperidine-2,6-dione hydrochloride (source_name) BDBM653553 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
Q16531 DDB1;XAP1
DNA damage-binding protein 1		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM653553 medium
; target=DNA damage-binding protein 1
Q96SW2 CRBN;AD-006
Protein cereblon		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM653553 medium
; target=DNA damage-binding protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM653553 Open - 10.7270/Q24J0K9F
PubChem CID170927619 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C1CCC(N2Cc3c(ccc4c3OC3(C=C4)CNC3)C2=O)C(=O)N1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB032538/BDB032538.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB032538/BDB032538.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB032538/BDB032538.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB032538/BDB032538.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB032538/BDB032538.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DNA damage-binding protein 1
Q16531
E3 ligase component 		BindingDB:BDBM653553 IC50 1300 nM Low DOI: 10.7270/Q24J0K9F 2 source records